Charge Distributions in Metallic Alloys: a Charge Excess Functional theory approach

TL;DR

This paper introduces a Charge Excess Functional (CEF) theory for metallic alloys that efficiently predicts charge distributions with high accuracy, significantly reducing computational effort compared to traditional electronic structure calculations.

Contribution

The paper develops a phenomenological CEF theory based on a variational principle, requiring only three concentration-dependent parameters derived from ab initio calculations.

Findings

Accurately reproduces charge excess distributions and electrostatic energies.

Requires modest computational resources.

Applicable to ordered, disordered, or segregating alloys.

Abstract

The distribution of local charge excesses (DLC) in metallic alloys, previously obtained as a result of the analysis of order N electronic structure calculations, is derived from a variational principle. A phenomenological Charge Excess Functional (CEF) theory is obtained which is determined by three concentration dependent, material specific, parameters that can be obtained from {\it ab initio} calculations. The theory requires modest computational efforts and reproduces with an excellent accuracy the DLC and the electrostatic energies of ordered, substitutionally disordered or segregating metallic alloys and, hence, can be considered an efficient approach alternative to conventional electronic structure calculations. The substantial reduction of computing time opens new perspectives for the understanding of metallic systems and their mechanical properties.